data_dcb24 _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 06-01-25 _audit_update_record 06-01-25 _chemical_formula_sum 'Pd4 P8 O6 N4 C120 H156 F32' _chemical_formula_weight 3031.994 _cell_length_a 17.5180 _cell_length_b 15.7790 _cell_length_c 11.3740 _cell_angle_alpha 90.000 _cell_angle_beta 107.100 _cell_angle_gamma 90.000 _cell_volume 3005.0 _symmetry_int_tables_number 5 _symmetry_space_group_name_H-M 'C 1 2 1' _symmetry_space_group_name_Hall 'C_2y' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Pd ? 1.200 P ? 1.200 O ? 1.200 N ? 1.200 C ? 1.200 H ? 1.200 F ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv PD1 Pd 0.2838 0.4922 0.2994 1.000 4 c ? d Uani 0.00000 P1 P 0.2327 0.5673 0.4282 1.000 4 c ? d Uani 0.00000 O1 O 0.3784 0.7349 0.2545 1.000 4 c ? d Uani 0.00000 N1 N 0.3188 0.6087 0.2419 1.000 4 c ? d Uani 0.00000 C1 C 0.3099 0.6431 0.5056 1.000 4 c ? d Uani 0.00000 C2 C 0.3275 0.6569 0.6320 1.000 4 c ? d Uani 0.00000 H2A H 0.3003 0.6250 0.6781 1.000 4 c ? d ? -94.75000 C3 C 0.3845 0.7170 0.6920 1.000 4 c ? d Uani 0.00000 H3A H 0.3980 0.7234 0.7788 1.000 4 c ? d ? -94.75000 C4 C 0.4208 0.7669 0.6241 1.000 4 c ? d Uani 0.00000 H4A H 0.4574 0.8099 0.6638 1.000 4 c ? d ? -94.75000 C5 C 0.4040 0.7544 0.4981 1.000 4 c ? d Uani 0.00000 H5A H 0.4286 0.7897 0.4520 1.000 4 c ? d ? -94.75000 C6 C 0.3512 0.6903 0.4381 1.000 4 c ? d Uani 0.00000 C7 C 0.3459 0.6748 0.3073 1.000 4 c ? d Uani 0.00000 C8 C 0.3836 0.6994 0.1381 1.000 4 c ? d Uani 0.00000 H8A H 0.4387 0.6808 0.1451 1.000 4 c ? d ? -94.75000 H8B H 0.3666 0.7415 0.0708 1.000 4 c ? d ? -94.75000 C9 C 0.3264 0.6242 0.1155 1.000 4 c ? d Uani 0.00000 H9A H 0.3529 0.5741 0.0904 1.000 4 c ? d ? -94.75000 C10 C 0.2441 0.6383 0.0189 1.000 4 c ? d Uani 0.00000 C11 C 0.2594 0.6514 -0.1064 1.000 4 c ? d Uani 0.00000 H11 H 0.2925 0.7019 -0.1029 1.000 4 c ? d ? -118.40000 H11 H 0.2083 0.6588 -0.1704 1.000 4 c ? d ? -118.40000 H11 H 0.2871 0.6017 -0.1257 1.000 4 c ? d ? -118.40000 C12 C 0.1931 0.5587 0.0100 1.000 4 c ? d Uani 0.00000 H12 H 0.1824 0.5489 0.0888 1.000 4 c ? d ? -118.40000 H12 H 0.2217 0.5098 -0.0096 1.000 4 c ? d ? -118.40000 H12 H 0.1425 0.5661 -0.0548 1.000 4 c ? d ? -118.40000 C13 C 0.2015 0.7156 0.0510 1.000 4 c ? d Uani 0.00000 H13 H 0.1923 0.7068 0.1310 1.000 4 c ? d ? -118.40000 H13 H 0.1502 0.7235 -0.0122 1.000 4 c ? d ? -118.40000 H13 H 0.2347 0.7661 0.0547 1.000 4 c ? d ? -118.40000 C14 C 0.2024 0.5153 0.5500 1.000 4 c ? d Uani 0.00000 C15 C 0.2543 0.4578 0.6254 1.000 4 c ? d Uani 0.00000 H15 H 0.3046 0.4468 0.6126 1.000 4 c ? d ? -94.75000 C16 C 0.2337 0.4162 0.7193 1.000 4 c ? d Uani 0.00000 H16 H 0.2700 0.3776 0.7711 1.000 4 c ? d ? -94.75000 C17 C 0.1591 0.4315 0.7372 1.000 4 c ? d Uani 0.00000 H17 H 0.1444 0.4030 0.8009 1.000 4 c ? d ? -94.75000 C18 C 0.1070 0.4884 0.6615 1.000 4 c ? d Uani 0.00000 H18 H 0.0565 0.4990 0.6737 1.000 4 c ? d ? -94.75000 C19 C 0.1277 0.5303 0.5677 1.000 4 c ? d Uani 0.00000 H19 H 0.0914 0.5689 0.5158 1.000 4 c ? d ? -94.75000 C20 C 0.1492 0.6337 0.3474 1.000 4 c ? d Uani 0.00000 C21 C 0.0888 0.5982 0.2497 1.000 4 c ? d Uani 0.00000 H21 H 0.0911 0.5400 0.2296 1.000 4 c ? d ? -94.75000 C22 C 0.0256 0.6481 0.1823 1.000 4 c ? d Uani 0.00000 H22 H -0.0153 0.6237 0.1167 1.000 4 c ? d ? -94.75000 C23 C 0.0219 0.7332 0.2102 1.000 4 c ? d Uani 0.00000 H23 H -0.0213 0.7672 0.1636 1.000 4 c ? d ? -94.75000 C24 C 0.0812 0.7686 0.3061 1.000 4 c ? d Uani 0.00000 H24 H 0.0789 0.8270 0.3250 1.000 4 c ? d ? -94.75000 C25 C 0.1438 0.7192 0.3747 1.000 4 c ? d Uani 0.00000 H25 H 0.1838 0.7439 0.4412 1.000 4 c ? d ? -94.75000 C26 C 0.3314 0.3965 0.1935 1.000 4 c ? d Uani 0.00000 H26 H 0.2947 0.3776 0.1139 1.000 4 c ? d ? -94.75000 H26 H 0.3873 0.4040 0.1925 1.000 4 c ? d ? -94.75000 H26 H 0.3180 0.4050 0.1035 1.000 4 c ? d ? -94.75000 H26 H 0.3865 0.3761 0.2320 1.000 4 c ? d ? -94.75000 C27 C 0.3201 0.3620 0.2980 1.000 4 c ? d Uani 0.00000 H27 H 0.3633 0.3292 0.3471 1.000 4 c ? d ? -94.75000 C27 C 0.2776 0.3655 0.2334 1.000 4 c ? d Uani 0.00000 H27 H 0.2417 0.3311 0.1734 1.000 4 c ? d ? -94.75000 C28 C 0.2576 0.3683 0.3388 1.000 4 c ? d Uani 0.00000 H28 H 0.2667 0.3548 0.4268 1.000 4 c ? d ? -94.75000 H28 H 0.2071 0.3443 0.2851 1.000 4 c ? d ? -94.75000 H28 H 0.2957 0.3416 0.4114 1.000 4 c ? d ? -94.75000 H28 H 0.2011 0.3562 0.3323 1.000 4 c ? d ? -94.75000 P2 P 0.0000 0.3841 0.0000 1.000 2 a ? d Uani 0.00000 F1 F 0.0000 0.2828 0.0000 1.000 2 a ? d Uani 0.00000 F2 F 0.0000 0.4853 0.0000 1.000 2 a ? d Uani 0.00000 F3 F 0.0955 0.3812 0.0530 1.000 4 c ? d Uani 0.00000 F4 F -0.0075 0.3827 0.1360 1.000 4 c ? d Uani 0.00000 F3B F 0.0900 0.3927 0.0144 1.000 4 c ? d Uani 0.00000 F4B F 0.0167 0.3897 0.1433 1.000 4 c ? d Uani 0.00000 P3 P 0.5000 0.4813 0.0000 1.000 2 a ? d Uani 0.00000 F5 F 0.5000 0.3849 0.0000 1.000 2 a ? d Uani 0.00000 F6 F 0.5000 0.5758 0.0000 1.000 2 a ? d Uani 0.00000 F7 F 0.4919 0.4802 0.1329 1.000 4 c ? d Uani 0.00000 F8 F 0.4076 0.4797 -0.0481 1.000 4 c ? d Uani 0.00000 C30 C 0.4961 0.5145 0.5618 0.500 4 c ? d Uani 0.00000 H30 H 0.4617 0.5597 0.5712 0.500 4 c ? d ? -118.40000 H30 H 0.4740 0.4612 0.5760 0.500 4 c ? d ? -118.40000 H30 H 0.5479 0.5217 0.6199 0.500 4 c ? d ? -118.40000 C31 C 0.5035 0.5161 0.4359 0.500 4 c ? d Uani 0.00000 H31 H 0.5221 0.5719 0.4253 0.500 4 c ? d ? -94.75000 H31 H 0.4498 0.5127 0.3822 0.500 4 c ? d ? -94.75000 O30 O 0.5452 0.4644 0.3892 0.500 4 c ? d Uani 0.00000 H30 H 0.5400 0.4782 0.3150 0.500 4 c ? d ? -118.40000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 PD1 0.0016() 0.00096(0) 0.00155(0) -0.0002() 0.00094(0) -0.00015(0) P1 0.00134(0) 0.00138(0) 0.00144(0) -0.00036(0) 0.00079(0) -0.00035(0) O1 0.00174(0) 0.00131(0) 0.00185(0) -0.00045(0) 0.00107(0) -0.0001() N1 0.00132(0) 0.00117(0) 0.00144(0) -0.00016(0) 0.0008() -0.00025(0) C1 0.00104(0) 0.00136(0) 0.00155(0) -0.00011(0) 0.0005() -0.00018(0) C2 0.00141(0) 0.00192(0) 0.00163(0) -0.00014(0) 0.00084(0) -0.00038(0) C3 0.00126(0) 0.00224(0) 0.00153(0) -0.00004(0) 0.00046(0) -0.00073(0) C4 0.00113(0) 0.00196(0) 0.00216(0) -0.00018(0) 0.0004() -0.00094(0) C5 0.00115(0) 0.00139(0) 0.0020() -0.00016(0) 0.00056(0) -0.0004() C6 0.00095(0) 0.00118(0) 0.00144(0) -0.00004(0) 0.00041(0) -0.00023(0) C7 0.00101(0) 0.00108(0) 0.00172(0) -0.0001() 0.00063(0) 0.0000() C8 0.00221(0) 0.00163(0) 0.00189(0) -0.0006() 0.00143(0) -0.0002() C9 0.0017() 0.00132(0) 0.00155(0) -0.00027(0) 0.00112(0) -0.00015(0) C10 0.00185(0) 0.00169(0) 0.00134(0) -0.00021(0) 0.00083(0) -0.00033(0) C11 0.00287(0) 0.00241(0) 0.00167(0) -0.00015(0) 0.0013() 0.00007(0) C12 0.00188(0) 0.0021() 0.00191(0) -0.00055(0) 0.00057(0) -0.00053(0) C13 0.00184(0) 0.00203(0) 0.00187(0) 0.00013(0) 0.00062(0) 0.00014(0) C14 0.00228(0) 0.00185(0) 0.0018() -0.00084(0) 0.00144(0) -0.00064(0) C15 0.00309(0) 0.00197(0) 0.0024() -0.00055(0) 0.00185(0) -0.00009(0) C16 0.00439(0) 0.00198(0) 0.00249(0) -0.00086(0) 0.00214(0) -0.00001(0) C17 0.0054() 0.00217(0) 0.00283(0) -0.00193(0) 0.00345(0) -0.00136(0) C18 0.0037() 0.00309(0) 0.00371(0) -0.00176(0) 0.00323(0) -0.00164(0) C19 0.0027() 0.00266(0) 0.00276(0) -0.00094(0) 0.00207(0) -0.00096(0) C20 0.0011() 0.00165(0) 0.0021() -0.00033(0) 0.00062(0) -0.00086(0) C21 0.00145(0) 0.00169(0) 0.00208(0) -0.00045(0) 0.00064(0) -0.0008() C22 0.00131(0) 0.00266(0) 0.00299(0) -0.00025(0) 0.00024(0) -0.00121(0) C23 0.00141(0) 0.00282(0) 0.00626(0) 0.00055(0) -0.00044(0) -0.00156(0) C24 0.0016() 0.00267(0) 0.00901(0) 0.00077(0) -0.00094(0) -0.00357(0) C25 0.00119(0) 0.0026() 0.00544(0) 0.00022(0) -0.0004() -0.00284(0) C26 0.00438(0) 0.00146(0) 0.00388(0) 0.00025(0) 0.00299(0) -0.00048(0) C27 0.0025() 0.00095(0) 0.00339(0) -0.0001() 0.00114(0) 0.00004(0) C27 0.00285(0) 0.00098(0) 0.00373(0) -0.00023(0) 0.00172(0) -0.00095(0) C28 0.00748(0) 0.00105(0) 0.00547(0) -0.00047(0) 0.00548(0) 0.00009(0) P2 0.00128(0) 0.00104(0) 0.00146(0) 0.0000() 0.00048(0) 0.0000() F1 0.00317(0) 0.0010() 0.00539(0) 0.0000() 0.00307(0) 0.0000() F2 0.00272(0) 0.00101(0) 0.00291(0) 0.0000() 0.00056(0) 0.0000() F3 0.00104(0) 0.00226(0) 0.00712(0) -0.00004(0) -0.00058(0) 0.00031(0) F4 0.00571(0) 0.00282(0) 0.00282(0) 0.00079(0) 0.00328(0) 0.00043(0) F3B 0.00335(0) 0.00216(0) 0.02226(0) 0.00105(0) 0.00592(0) 0.00457(0) F4B 0.01311(0) 0.00205(0) 0.00114(0) 0.00084(0) 0.00138(0) 0.00121(0) P3 0.00277(0) 0.00221(0) 0.0037() 0.0000() 0.00216(0) 0.0000() F5 0.01768(0) 0.00235(0) 0.02975(0) 0.0000() 0.00931(0) 0.0000() F6 0.02874(0) 0.00182(0) 0.02833(0) 0.0000() 0.02336(0) 0.0000() F7 0.00492(0) 0.01555(0) 0.00404(0) -0.00402(0) 0.0027() 0.00119(0) F8 0.00353(0) 0.01496(0) 0.00617(0) -0.00188(0) 0.0017() -0.00324(0) C30 0.00161(0) 0.00553(0) 0.00488(0) 0.00161(0) 0.00106(0) 0.00306(0) C31 0.00574(0) 0.00342(0) 0.0161() -0.00053(0) 0.0035() -0.00324(0) O30 0.00463(0) 0.00356(0) 0.00589(0) 0.00238(0) 0.00116(0) -0.00007(0)